ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C24H26BrN5O4 — CID 170944515

IUPACethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cnn(CCBr)c2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C24H26BrN5O4/c1-5-34-24(32)20-21(33-4)23(31)29(3)22(28-20)15(2)19(17-13-27-30(14-17)11-10-25)18-9-7-6-8-16(18)12-26/h6-9,13-15,19H,5,10-11H2,1-4H3
InChIKeyDGEJGASEPWZHED-UHFFFAOYSA-N
MW528.41 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 170944515) has the molecular formula C24H26BrN5O4 and a molecular weight of 528.41 g/mol. Its IUPAC name is ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID170944515
Molecular FormulaC24H26BrN5O4
Molecular Weight528.41 g/mol
Exact Mass527.12
IUPAC Nameethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cnn(CCBr)c2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C24H26BrN5O4/c1-5-34-24(32)20-21(33-4)23(31)29(3)22(28-20)15(2)19(17-13-27-30(14-17)11-10-25)18-9-7-6-8-16(18)12-26/h6-9,13-15,19H,5,10-11H2,1-4H3
InChIKeyDGEJGASEPWZHED-UHFFFAOYSA-N
XLogP3.36
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 170944515) is ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C)C(c2cnn(CCBr)c2)c2ccccc2C#N)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is DGEJGASEPWZHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O4/c1-5-34-24(32)20-21(33-4)23(31)29(3)22(28-20)15(2)19(17-13-27-30(14-17)11-10-25)18-9-7-6-8-16(18)12-26/h6-9,13-15,19H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 528.41 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[1-(2-bromoethyl)pyrazol-4-yl]-1-(2-cyanophenyl)propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 170944515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).